2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol

C50H72O2 — CID 162982576

IUPAC2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol
SMILESCC(C)=CCC1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(CC=C(C)CO)C(C)(C)O)C1(C)C
InChIInChI=1S/C50H72O2/c1-38(2)27-32-46-35-31-45(9)48(49(46,10)11)36-30-43(7)26-17-22-40(4)20-15-14-19-39(3)21-16-23-41(5)24-18-25-42(6)28-33-47(50(12,13)52)34-29-44(8)37-51/h14-30,33,36,46-47,51-52H,31-32,34-35,37H2,1-13H3
InChIKeyYMLLDNCZCPDJIV-UHFFFAOYSA-N
MW705.12 g/mol
LogP13.88
Rot. Bonds18

About 2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol

2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol (PubChem CID 162982576) has the molecular formula C50H72O2 and a molecular weight of 705.12 g/mol. Its IUPAC name is 2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol.

Molecular Properties

Compound Name2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol
PubChem CID162982576
Molecular FormulaC50H72O2
Molecular Weight705.12 g/mol
Exact Mass704.55
IUPAC Name2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol
SMILESCC(C)=CCC1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(CC=C(C)CO)C(C)(C)O)C1(C)C
InChIInChI=1S/C50H72O2/c1-38(2)27-32-46-35-31-45(9)48(49(46,10)11)36-30-43(7)26-17-22-40(4)20-15-14-19-39(3)21-16-23-41(5)24-18-25-42(6)28-33-47(50(12,13)52)34-29-44(8)37-51/h14-30,33,36,46-47,51-52H,31-32,34-35,37H2,1-13H3
InChIKeyYMLLDNCZCPDJIV-UHFFFAOYSA-N
XLogP13.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.12
LogP ≤ 513.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol with MolForge

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Related Compounds

(E)-4-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
CID 87443475
2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol
CID 162942955
4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 163116261
25-[5-(4-hydroxy-3-methylbut-2-enyl)-2,6,6-trimethylcyclohex-2-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-enyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol
CID 163091162
3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol
CID 88673494
(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol
CID 5280991
4-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 131751907
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19R)-3,7,12,16,19,20,20-heptamethyldocosa-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 130265978
(2E,4E,6E,8E)-9-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6506621
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,3,5-trimethylcyclohex-4-ene-1,2-diol
CID 87443249
(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaene-2,3-diol
CID 177446213
4-[5-[18-[5-(4-hydroxy-3-methylbut-2-enyl)-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
CID 78410387

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol?
The IUPAC name of 2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol (CID 162982576) is 2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol.
What is the SMILES notation for 2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol?
The canonical SMILES for 2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol is CC(C)=CCC1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(CC=C(C)CO)C(C)(C)O)C1(C)C.
What is the InChIKey of 2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol?
The InChIKey is YMLLDNCZCPDJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72O2/c1-38(2)27-32-46-35-31-45(9)48(49(46,10)11)36-30-43(7)26-17-22-40(4)20-15-14-19-39(3)21-16-23-41(5)24-18-25-42(6)28-33-47(50(12,13)52)34-29-44(8)37-51/h14-30,33,36,46-47,51-52H,31-32,34-35,37H2,1-13H3.
What are the key properties of 2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol?
2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol has a molecular weight of 705.12 g/mol, XLogP of 13.88, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-[3,7,11,16,20-pentamethyl-22-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]hept-2-ene-1,6-diol is sourced from PubChem (CID 162982576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).